CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190991_s0 (104857)

Formula C₃₆H₆₈O₄

MW 564.93

InChIKey KBXJDHTVBOWGAI-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 34

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 13.85

logP 11.8917

PSA 63.6

MR 177.749

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.28194

PM7_Total_Energy_ev -6525.03564

PM7_Electronic_Energy_ev -71873.90024

PM7_Dipole_Debye 2.03718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 653.42

PM7_COSMO_Volue_cubic_ang 868.02

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 10.212

PM7_Global_Hardness_ev 5.106

PM7_Global_Softness_ev 0.19584802193497847

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.2765

PM7_Electrophilicity_ev 2.001512044653349

OPENEYE_Name (2~{S})-2-[(~{Z})-icos-11-enoyl]oxyhexadecanoic acid

SMILES C(=CCCCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCCCC/C=CCCCCCCCC

InChI 1/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H,38,39)/b18-17-/t34-/m0/s1

AuxInfo 1/1/N:5,6,10,11,15,16,20,21,22,25,17,27,12,28,7,29,1,2,8,13,18,30,23,31,26,32,24,33,19,34,14,35,9,36,3,4,37,38,39,40/E:(38,39)/F:5,6,10,11,15,16,20,21,22,25,17,27,12,28,7,29,1,2,8,13,18,30,23,31,26,32,24,33,19,34,14,35,9,36,3,4,37,39,38,40/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s23s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s4s35;d3;d4;s4;s3s36;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;/rC:;-.5,-.866,0;-10.5,-.866,0;-13,0,0;-4,6.9282,0;-12,14,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-3.5,6.0622,0;-12,13,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,5.1962,0;-12,12,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-2.5,4.3301,0;-12,11,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12,10,0;-5.5,-.866,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,2,0;-12,1,0;-12,0,0;-11,-1.7321,0;-13.5,-.866,0;-13.5,.866,0;-11,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.5,14,0;-12.5,14,0;-12,14.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.5,13,0;-11.5,13,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.5,12,0;-11.5,12,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.5,11,0;-11.5,11,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-12.5,10,0;-11.5,10,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,2,0;-11.5,2,0;-12.5,1,0;-11.5,1,0;-12,-.5,0;-14,.866,0;

Duplicates ChEBI190991_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.sdf

Formula	C₃₆H₆₈O₄
MW	564.93
InChIKey	KBXJDHTVBOWGAI-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	34
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	13.85
logP	11.8917
PSA	63.6
MR	177.749
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.28194
PM7_Total_Energy_ev	-6525.03564
PM7_Electronic_Energy_ev	-71873.90024
PM7_Dipole_Debye	2.03718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	653.42
PM7_COSMO_Volue_cubic_ang	868.02
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	10.212
PM7_Global_Hardness_ev	5.106
PM7_Global_Softness_ev	0.19584802193497847
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.2765
PM7_Electrophilicity_ev	2.001512044653349
OPENEYE_Name	(2~{S})-2-[(~{Z})-icos-11-enoyl]oxyhexadecanoic acid
SMILES	C(=CCCCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI	1/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H,38,39)/b18-17-/t34-/m0/s1
AuxInfo	1/1/N:5,6,10,11,15,16,20,21,22,25,17,27,12,28,7,29,1,2,8,13,18,30,23,31,26,32,24,33,19,34,14,35,9,36,3,4,37,38,39,40/E:(38,39)/F:5,6,10,11,15,16,20,21,22,25,17,27,12,28,7,29,1,2,8,13,18,30,23,31,26,32,24,33,19,34,14,35,9,36,3,4,37,39,38,40/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s23s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s4s35;d3;d4;s4;s3s36;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;/rC:;-.5,-.866,0;-10.5,-.866,0;-13,0,0;-4,6.9282,0;-12,14,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-3.5,6.0622,0;-12,13,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,5.1962,0;-12,12,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-2.5,4.3301,0;-12,11,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12,10,0;-5.5,-.866,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,2,0;-12,1,0;-12,0,0;-11,-1.7321,0;-13.5,-.866,0;-13.5,.866,0;-11,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.5,14,0;-12.5,14,0;-12,14.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.5,13,0;-11.5,13,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.5,12,0;-11.5,12,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.5,11,0;-11.5,11,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-12.5,10,0;-11.5,10,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,2,0;-11.5,2,0;-12.5,1,0;-11.5,1,0;-12,-.5,0;-14,.866,0;
Duplicates	ChEBI190991_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190991_s0.sdf